1-[(1S,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone

C18H23N5O2 — CID 157020005

IUPAC1-[(1S,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
SMILESCc1nnnn1-c1ccc(CC(=O)N2[C@@H]3CC[C@H]2CC(CO)C3)cc1
InChIInChI=1S/C18H23N5O2/c1-12-19-20-21-23(12)15-4-2-13(3-5-15)10-18(25)22-16-6-7-17(22)9-14(8-16)11-24/h2-5,14,16-17,24H,6-11H2,1H3/t14?,16-,17+
InChIKeyNEQCPSAQCVCOEI-ZXFUBFMLSA-N
MW341.42 g/mol
LogP1.28
Rot. Bonds4

About 1-[(1S,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone

1-[(1S,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone (PubChem CID 157020005) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-[(1S,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
PubChem CID157020005
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name1-[(1S,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
SMILESCc1nnnn1-c1ccc(CC(=O)N2[C@@H]3CC[C@H]2CC(CO)C3)cc1
InChIInChI=1S/C18H23N5O2/c1-12-19-20-21-23(12)15-4-2-13(3-5-15)10-18(25)22-16-6-7-17(22)9-14(8-16)11-24/h2-5,14,16-17,24H,6-11H2,1H3/t14?,16-,17+
InChIKeyNEQCPSAQCVCOEI-ZXFUBFMLSA-N
XLogP1.28
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[(1S,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone (CID 157020005) is 1-[(1S,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[(1S,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone is Cc1nnnn1-c1ccc(CC(=O)N2[C@@H]3CC[C@H]2CC(CO)C3)cc1.
What is the InChIKey of 1-[(1S,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone?
The InChIKey is NEQCPSAQCVCOEI-ZXFUBFMLSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-19-20-21-23(12)15-4-2-13(3-5-15)10-18(25)22-16-6-7-17(22)9-14(8-16)11-24/h2-5,14,16-17,24H,6-11H2,1H3/t14?,16-,17+.
What are the key properties of 1-[(1S,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone?
1-[(1S,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone has a molecular weight of 341.42 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 157020005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).